2-[(oxolan-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 558175
• 分子式: C13H18N2O5S2
• 平均质量: 346.42242
• 单一同位素质量: 346.06571369
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1COCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCC1COCC1
• InChI: InChI=1S/C13H18N2O5S2/c16-12(17)11-9-1-3-14-6-10(9)21-13(11)22(18,19)15-5-8-2-4-20-7-8/h8,14-15H,1-7H2,(H,16,17)
• InChIKey: HNEWPRSMVVMDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(oxolan-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(oxolan-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8395052
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.314517
• LogD (pH = 7.4): -2.4149415
• Log P: -2.3152208
• 摩尔折射率: 81.5699 cm^3
• 极化性: 32.236794 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.64
• LOG S: -1.18
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4